[(2E,8E)-10-(2-methylprop-2-enoyloxy)-6-[2-(3-trimethoxysilylpropylsulfanyl)ethyl]deca-2,8-dienyl] 2-methylprop-2-enoate

C26H44O7SSi — CID 23532396

IUPAC[(2E,8E)-10-(2-methylprop-2-enoyloxy)-6-[2-(3-trimethoxysilylpropylsulfanyl)ethyl]deca-2,8-dienyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC/C=C/CCC(C/C=C/COC(=O)C(=C)C)CCSCCC[Si](OC)(OC)OC
InChIInChI=1S/C26H44O7SSi/c1-22(2)25(27)32-17-11-8-9-14-24(15-10-12-18-33-26(28)23(3)4)16-20-34-19-13-21-35(29-5,30-6)31-7/h8,10-12,24H,1,3,9,13-21H2,2,4-7H3/b11-8+,12-10+
InChIKeyFTNCSIQOSDBIRE-TXSAMIJNSA-N
MW528.78 g/mol
LogP5.52
Rot. Bonds21

About [(2E,8E)-10-(2-methylprop-2-enoyloxy)-6-[2-(3-trimethoxysilylpropylsulfanyl)ethyl]deca-2,8-dienyl] 2-methylprop-2-enoate

[(2E,8E)-10-(2-methylprop-2-enoyloxy)-6-[2-(3-trimethoxysilylpropylsulfanyl)ethyl]deca-2,8-dienyl] 2-methylprop-2-enoate (PubChem CID 23532396) has the molecular formula C26H44O7SSi and a molecular weight of 528.78 g/mol. Its IUPAC name is [(2E,8E)-10-(2-methylprop-2-enoyloxy)-6-[2-(3-trimethoxysilylpropylsulfanyl)ethyl]deca-2,8-dienyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(2E,8E)-10-(2-methylprop-2-enoyloxy)-6-[2-(3-trimethoxysilylpropylsulfanyl)ethyl]deca-2,8-dienyl] 2-methylprop-2-enoate
PubChem CID23532396
Molecular FormulaC26H44O7SSi
Molecular Weight528.78 g/mol
Exact Mass528.26
IUPAC Name[(2E,8E)-10-(2-methylprop-2-enoyloxy)-6-[2-(3-trimethoxysilylpropylsulfanyl)ethyl]deca-2,8-dienyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC/C=C/CCC(C/C=C/COC(=O)C(=C)C)CCSCCC[Si](OC)(OC)OC
InChIInChI=1S/C26H44O7SSi/c1-22(2)25(27)32-17-11-8-9-14-24(15-10-12-18-33-26(28)23(3)4)16-20-34-19-13-21-35(29-5,30-6)31-7/h8,10-12,24H,1,3,9,13-21H2,2,4-7H3/b11-8+,12-10+
InChIKeyFTNCSIQOSDBIRE-TXSAMIJNSA-N
XLogP5.52
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.78
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,8E)-10-(2-methylprop-2-enoyloxy)-6-[2-(3-trimethoxysilylpropylsulfanyl)ethyl]deca-2,8-dienyl] 2-methylprop-2-enoate?
The IUPAC name of [(2E,8E)-10-(2-methylprop-2-enoyloxy)-6-[2-(3-trimethoxysilylpropylsulfanyl)ethyl]deca-2,8-dienyl] 2-methylprop-2-enoate (CID 23532396) is [(2E,8E)-10-(2-methylprop-2-enoyloxy)-6-[2-(3-trimethoxysilylpropylsulfanyl)ethyl]deca-2,8-dienyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(2E,8E)-10-(2-methylprop-2-enoyloxy)-6-[2-(3-trimethoxysilylpropylsulfanyl)ethyl]deca-2,8-dienyl] 2-methylprop-2-enoate?
The canonical SMILES for [(2E,8E)-10-(2-methylprop-2-enoyloxy)-6-[2-(3-trimethoxysilylpropylsulfanyl)ethyl]deca-2,8-dienyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC/C=C/CCC(C/C=C/COC(=O)C(=C)C)CCSCCC[Si](OC)(OC)OC.
What is the InChIKey of [(2E,8E)-10-(2-methylprop-2-enoyloxy)-6-[2-(3-trimethoxysilylpropylsulfanyl)ethyl]deca-2,8-dienyl] 2-methylprop-2-enoate?
The InChIKey is FTNCSIQOSDBIRE-TXSAMIJNSA-N. The full InChI is InChI=1S/C26H44O7SSi/c1-22(2)25(27)32-17-11-8-9-14-24(15-10-12-18-33-26(28)23(3)4)16-20-34-19-13-21-35(29-5,30-6)31-7/h8,10-12,24H,1,3,9,13-21H2,2,4-7H3/b11-8+,12-10+.
What are the key properties of [(2E,8E)-10-(2-methylprop-2-enoyloxy)-6-[2-(3-trimethoxysilylpropylsulfanyl)ethyl]deca-2,8-dienyl] 2-methylprop-2-enoate?
[(2E,8E)-10-(2-methylprop-2-enoyloxy)-6-[2-(3-trimethoxysilylpropylsulfanyl)ethyl]deca-2,8-dienyl] 2-methylprop-2-enoate has a molecular weight of 528.78 g/mol, XLogP of 5.52, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,8E)-10-(2-methylprop-2-enoyloxy)-6-[2-(3-trimethoxysilylpropylsulfanyl)ethyl]deca-2,8-dienyl] 2-methylprop-2-enoate is sourced from PubChem (CID 23532396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).